------------------------- TD-DFT/TDA EXCITED STATES ------------------------- the weight of the individual excitations are printed if larger than 1.0e-02 UHF/UKS reference: multiplicity estimated based on rounded value, RELEVANCE IS LIMITED! STATE 1: E= 0.067701 au 1.842 eV 14858.6 cm**-1 = 0.985532 Mult 3 320a -> 322a : 0.024256 (c= 0.15574190) 321a -> 322a : 0.254881 (c= -0.50485711) 320b -> 322b : 0.054571 (c= -0.23360524) 321b -> 322b : 0.635313 (c= 0.79706539) STATE 2: E= 0.068550 au 1.865 eV 15045.1 cm**-1 = 0.952886 Mult 3 320a -> 322a : 0.048936 (c= -0.22121571) 321a -> 322a : 0.640073 (c= 0.80004574) 320b -> 322b : 0.017500 (c= -0.13228738) 321b -> 322b : 0.261740 (c= 0.51160561) STATE 3: E= 0.086434 au 2.352 eV 18970.0 cm**-1 = 1.112688 Mult 3 319a -> 322a : 0.031665 (c= -0.17794600) 319b -> 322b : 0.940297 (c= -0.96968891) 320b -> 322b : 0.015650 (c= -0.12509899) STATE 4: E= 0.086765 au 2.361 eV 19042.8 cm**-1 = 1.121654 Mult 3 319a -> 322a : 0.950027 (c= -0.97469316) 319b -> 322b : 0.030333 (c= 0.17416266) ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 1 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s1.nto Threshold for printing occupation numbers 0.000100 E= 0.067701 au 1.842 eV 14858.6 cm**-1 321a -> 322a : n= 0.28758939 320a -> 323a : n= 0.00147553 319a -> 324a : n= 0.00036152 318a -> 325a : n= 0.00018624 317a -> 326a : n= 0.00016546 316a -> 327a : n= 0.00010220 321b -> 322b : n= 0.70700296 320b -> 323b : n= 0.00079367 319b -> 324b : n= 0.00024626 318b -> 325b : n= 0.00022280 317b -> 326b : n= 0.00019550 316b -> 327b : n= 0.00013087 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 2 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s2.nto Threshold for printing occupation numbers 0.000100 E= 0.068550 au 1.865 eV 15045.1 cm**-1 321a -> 322a : n= 0.70576395 320a -> 323a : n= 0.00140065 319a -> 324a : n= 0.00036723 318a -> 325a : n= 0.00021184 317a -> 326a : n= 0.00016948 316a -> 327a : n= 0.00015904 315a -> 328a : n= 0.00012537 321b -> 322b : n= 0.28720698 320b -> 323b : n= 0.00219340 319b -> 324b : n= 0.00030900 318b -> 325b : n= 0.00018918 317b -> 326b : n= 0.00011457 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 3 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s3.nto Threshold for printing occupation numbers 0.000100 E= 0.086434 au 2.352 eV 18970.0 cm**-1 321a -> 322a : n= 0.03311764 320a -> 323a : n= 0.00031957 319a -> 324a : n= 0.00018217 321b -> 322b : n= 0.96543485 320b -> 323b : n= 0.00028597 319b -> 324b : n= 0.00015621 318b -> 325b : n= 0.00011889 ------------------------------------------ NATURAL TRANSITION ORBITALS FOR STATE 4 ------------------------------------------ Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Making the (pseudo)densities ... done Solving eigenvalue problem for the occupied space ... done Solving eigenvalue problem for the virtual space ... done Natural Transition Orbitals were saved in OrcaRun.s4.nto Threshold for printing occupation numbers 0.000100 E= 0.086765 au 2.361 eV 19042.8 cm**-1 321a -> 322a : n= 0.96519569 320a -> 323a : n= 0.00033802 319a -> 324a : n= 0.00019598 321b -> 322b : n= 0.03331272 320b -> 323b : n= 0.00029508 319b -> 324b : n= 0.00026367